Tautomerism in cytosine and uracil: an experimental and theoretical core level spectroscopic study
(2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(19). p.5736-5742- Abstract
- The O, N, and C 1s core level photoemission spectra of the nucleobases cytosine and uracil have been measured in the vapor phase, and the results have been interpreted via theoretical calculations. Our calculations accurately predict the relative binding energies of the core level features observed in the experimental photoemission results and provide a full assignment. In agreement with previous work, a single tautomer of uracil is populated at 405 K, giving rise to relatively simple spectra. At 450 K, three tautomers of cytosine, one of which may consist of two rotamers, are identified, and their populations are determined. This resolves inconsistencies between recent laser studies of this molecule in which the rare imino-oxo tautomer... (More)
- The O, N, and C 1s core level photoemission spectra of the nucleobases cytosine and uracil have been measured in the vapor phase, and the results have been interpreted via theoretical calculations. Our calculations accurately predict the relative binding energies of the core level features observed in the experimental photoemission results and provide a full assignment. In agreement with previous work, a single tautomer of uracil is populated at 405 K, giving rise to relatively simple spectra. At 450 K, three tautomers of cytosine, one of which may consist of two rotamers, are identified, and their populations are determined. This resolves inconsistencies between recent laser studies of this molecule in which the rare imino-oxo tautomer was not observed and older microwave spectra in which it was reported. (Less)
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https://lup.lub.lu.se/record/1470884
- author
- organization
- publishing date
- 2009
- type
- Contribution to journal
- publication status
- published
- subject
- in
- The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
- volume
- 113
- issue
- 19
- pages
- 5736 - 5742
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- scopus:66149134451
- pmid:19382793
- ISSN
- 1520-5215
- DOI
- 10.1021/jp900998a
- language
- English
- LU publication?
- yes
- id
- 4b69fad7-f168-40b3-b344-6121e4aec9ae (old id 1470884)
- date added to LUP
- 2016-04-01 14:59:42
- date last changed
- 2022-03-06 22:09:25
@article{4b69fad7-f168-40b3-b344-6121e4aec9ae, abstract = {{The O, N, and C 1s core level photoemission spectra of the nucleobases cytosine and uracil have been measured in the vapor phase, and the results have been interpreted via theoretical calculations. Our calculations accurately predict the relative binding energies of the core level features observed in the experimental photoemission results and provide a full assignment. In agreement with previous work, a single tautomer of uracil is populated at 405 K, giving rise to relatively simple spectra. At 450 K, three tautomers of cytosine, one of which may consist of two rotamers, are identified, and their populations are determined. This resolves inconsistencies between recent laser studies of this molecule in which the rare imino-oxo tautomer was not observed and older microwave spectra in which it was reported.}}, author = {{Feyer, Vitaliy and Plekan, Oksana and Richter, Robert and Coreno, Marcello and Vall-llosera, Gemma and Prince, Kevin C. and Trofimov, Alexander B. and Zaytseva, Irina L. and Moskovskaya, Tatyana E. and Gromov, Evgeniy V. and Schirmer, Jochen}}, issn = {{1520-5215}}, language = {{eng}}, number = {{19}}, pages = {{5736--5742}}, publisher = {{The American Chemical Society (ACS)}}, series = {{The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory}}, title = {{Tautomerism in cytosine and uracil: an experimental and theoretical core level spectroscopic study}}, url = {{http://dx.doi.org/10.1021/jp900998a}}, doi = {{10.1021/jp900998a}}, volume = {{113}}, year = {{2009}}, }